Summary

IMPPAT Phytochemical identifier: IMPHY003677

Phytochemical name: Ipomine

Synonymous chemical names:
ipomine

External chemical identifiers:
CID:101593049

---

Chemical structure information

SMILES:
O=C(OC[C@H]1O[C@@H](Oc2ccc(cc2)C2=C(C)CC3N(C2)CCC3)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C30H35NO8/c1-18-15-21-3-2-14-31(21)16-24(18)20-7-11-23(12-8-20)38-30-29(36)28(35)27(34)25(39-30)17-37-26(33)13-6-19-4-9-22(32)10-5-19/h4-13,21,25,27-30,32,34-36H,2-3,14-17H2,1H3/b13-6+/t21?,25-,27-,28+,29-,30-/m1/s1

InChIKey:
FBTXNMRYXWHMAF-ANRLJBPOSA-N

DeepSMILES:
O=COC[C@H]O[C@@H]Occcccc6))C=CC)CCNC6)CCC5)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O

Functional groups:
CN(C)C, CO, c/C=C/C(=O)OC, cC(C)=C(C)C, cO, cO[C@@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc(C3=CCC4CCCN4C3)cc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CCC(C3CCC4CCCN4C3)CC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCC(C3CCC4CCCC4C3)CC2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 1.192

---

Chemical structure download